[(1R,2S,4S,5S,6S,7S,8S,9R,13R,14S,16S,18R)-8-acetyloxy-2,5,7,14,18-pentahydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 50989178
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,4S,5S,6S,7S,8S,9R,13R,14S,16S,18R)-8-acetyloxy-2,5,7,14,18-pentahydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C32H43NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URKUYKQQXBYRGC-MZUAOPDHSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.924 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.381 |
| Compound Name | [(1R,2S,4S,5S,6S,7S,8S,9R,13R,14S,16S,18R)-8-acetyloxy-2,5,7,14,18-pentahydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 633.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.279 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 633.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2151508666666686 |
| Inchi | InChI=1S/C32H43NO12/c1-15(34)45-32-19-20(36)21-28(14-41-3)13-33(2)23(19)31(21,18(42-4)11-17(28)35)30(40)12-29(39,26(43-5)24(32)37)25(22(30)32)44-27(38)16-9-7-6-8-10-16/h6-10,17-26,35-37,39-40H,11-14H2,1-5H3/t17-,18-,19-,20-,21?,22?,23?,24-,25-,26-,28-,29-,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@@H]5O)OC)[C@]6(C1[C@@H]([C@@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients